cis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate

C19H20N2O5 — CID 59978369

IUPACcis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OCc3ccncc3)cc2)C[C@@H]1C(=O)NO
InChIInChI=1S/C19H20N2O5/c1-25-18(23)19(11-16(19)17(22)21-24)10-13-2-4-15(5-3-13)26-12-14-6-8-20-9-7-14/h2-9,16,24H,10-12H2,1H3,(H,21,22)/t16-,19+/m1/s1
InChIKeyDMCRVCDHQTZCPG-APWZRJJASA-N
MW356.38 g/mol
LogP1.89
Rot. Bonds7

About cis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate

cis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 59978369) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate
PubChem CID59978369
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namecis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OCc3ccncc3)cc2)C[C@@H]1C(=O)NO
InChIInChI=1S/C19H20N2O5/c1-25-18(23)19(11-16(19)17(22)21-24)10-13-2-4-15(5-3-13)26-12-14-6-8-20-9-7-14/h2-9,16,24H,10-12H2,1H3,(H,21,22)/t16-,19+/m1/s1
InChIKeyDMCRVCDHQTZCPG-APWZRJJASA-N
XLogP1.89
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate (CID 59978369) is cis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate is COC(=O)[C@@]1(Cc2ccc(OCc3ccncc3)cc2)C[C@@H]1C(=O)NO.
What is the InChIKey of cis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate?
The InChIKey is DMCRVCDHQTZCPG-APWZRJJASA-N. The full InChI is InChI=1S/C19H20N2O5/c1-25-18(23)19(11-16(19)17(22)21-24)10-13-2-4-15(5-3-13)26-12-14-6-8-20-9-7-14/h2-9,16,24H,10-12H2,1H3,(H,21,22)/t16-,19+/m1/s1.
What are the key properties of cis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate?
cis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 59978369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).